ethyl 4-{4-[2-(hydroxymethyl)pyridin-4-yl]piperazin-1-yl}piperidine-1-carboxylate

• ChemBase编号: 864309
• 分子式: C18H28N4O3
• 平均质量: 348.43992
• 单一同位素质量: 348.21614078
• SMILES: N1(C(=O)OCC)CCC(N2CCN(c3cc(ncc3)CO)CC2)CC1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)N1CCN(CC1)c1ccnc(c1)CO
• InChI: InChI=1S/C18H28N4O3/c1-2-25-18(24)22-7-4-16(5-8-22)20-9-11-21(12-10-20)17-3-6-19-15(13-17)14-23/h3,6,13,16,23H,2,4-5,7-12,14H2,1H3
• InChIKey: SXFHCYIJPBQRGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{4-[2-(hydroxymethyl)pyridin-4-yl]piperazin-1-yl}piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-{4-[2-(hydroxymethyl)pyridin-4-yl]piperazin-1-yl}piperidine-1-carboxylate
• 别名: ethyl 4-{4-[2-(hydroxymethyl)pyridin-4-yl]piperazin-1-yl}piperidine-1-carboxylate

理论计算性质

JChem

• Acid pKa: 14.236268
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.135895
• LogD (pH = 7.4): -0.96425545
• Log P: 0.2546585
• 摩尔折射率: 96.768 cm^3
• 极化性: 37.10879 Å^3
• 极化表面积: 69.14 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.29
• LOG S: -2.29
• 极化表面积: 69.14 Å^2
• 可自由旋转的化学键: 5